> I have a CML file that I'm trying to convert to a LMPDAT format. The > conversion appears to work, …
Considering I don't know many people using LMPDAT it would really help to know what the "correct" (e.g. your version) would look like. I know that Albert wrote the code as a quick example that encodes a box around a molecule and it worked for a variety of people here at Pitt. -Geoff _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
